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GPCR

NameMelanocyte-stimulating hormone receptor
SpeciesHomo sapiens (Human)
GeneMC1R
SynonymMSH-R
Melanocortin receptor 1
melanocortin 1 receptor (alpha melanocyte stimulating hormone receptor)
MC1-R
MC1 receptor
DiseaseAtopic dermatitis
Length317
Amino acid sequenceMAVQGSQRRLLGSLNSTPTAIPQLGLAANQTGARCLEVSISDGLFLSLGLVSLVENALVVATIAKNRNLHSPMYCFICCLALSDLLVSGSNVLETAVILLLEAGALVARAAVLQQLDNVIDVITCSSMLSSLCFLGAIAVDRYISIFYALRYHSIVTLPRARRAVAAIWVASVVFSTLFIAYYDHVAVLLCLVVFFLAMLVLMAVLYVHMLARACQHAQGIARLHKRQRPVHQGFGLKGAVTLTILLGIFFLCWGPFFLHLTLIVLCPEHPTCGCIFKNFNLFLALIICNAIIDPLIYAFHSQELRRTLKEVLTCSW
UniProtQ01726
Protein Data BankN/A
GPCR-HGmod modelQ01726
3D structure modelThis predicted structure model is from GPCR-EXP Q01726.
BioLiPN/A
Therapeutic Target DatabaseT35842
ChEMBLCHEMBL3795
IUPHAR282
DrugBankBE0002447

Ligand

NameCHEMBL3667932
Molecular formulaC50H69N17O11
IUPAC name(2S,5R,8S,11S,14S,22S)-22-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(3-amino-3-oxopropyl)-5-[(4-cyanophenyl)methyl]-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxylic acid
Molecular weight1084.21
Hydrogen bond acceptor14
Hydrogen bond donor15
XlogP-3.2
SynonymsSCHEMBL14996007
US9040663, 86
BDBM160240
Inchi KeyBFTHCBGAHXLIQX-OFDRTADWSA-N
Inchi IDInChI=1S/C50H69N17O11/c1-27(68)61-33(9-4-21-58-49(53)54)42(71)64-36-17-19-41(70)57-20-6-11-37(48(77)78)65-47(76)39(24-30-26-60-32-8-3-2-7-31(30)32)67-43(72)34(10-5-22-59-50(55)56)62-46(75)38(23-28-12-14-29(25-51)15-13-28)66-45(74)35(63-44(36)73)16-18-40(52)69/h2-3,7-8,12-15,26,33-39,60H,4-6,9-11,16-24H2,1H3,(H2,52,69)(H,57,70)(H,61,68)(H,62,75)(H,63,73)(H,64,71)(H,65,76)(H,66,74)(H,67,72)(H,77,78)(H4,53,54,58)(H4,55,56,59)/t33-,34-,35-,36-,37-,38+,39-/m0/s1
PubChem CID49847126
ChEMBLCHEMBL3667932
IUPHARN/A
BindingDB160240
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand has more than 5 hydrogen bond donor.
This ligand has more than 10 hydrogen bond acceptor.
This ligand is heavier than 500 daltons.

Experimental Data

ParameterValueReferenceDatabase source
Ki3968.0 nM, NoneBindingDB,ChEMBL

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